tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate

C50H52F2N8O4S4 — CID 162219067

About tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 162219067) has the molecular formula C50H52F2N8O4S4 and a molecular weight of 995.28 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 162219067
• Molecular Formula: C50H52F2N8O4S4
• Molecular Weight: 995.28 g/mol
• Exact Mass: 994.30
• IUPAC Name: tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C.CC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C
• InChI: InChI=1S/C25H27FN4O2S2.C25H25FN4O2S2/c2*1-24(2,3)32-23(31)30-9-7-15(25(30,4)5)20-10-14-17(6-8-27-22(14)34-20)29-18-12-19-21(11-16(18)26)33-13-28-19/h6,8,10-13,15H,7,9H2,1-5H3,(H,27,29);6-8,10-13H,9H2,1-5H3,(H,27,29)
• InChIKey: ZTWJXURHVQSYES-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.28
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 162219067) is tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C.CC(C)(C)OC(=O)N1CCC(c2cc3c(Nc4cc5ncsc5cc4F)ccnc3s2)C1(C)C.

What is the InChIKey of tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is ZTWJXURHVQSYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S2.C25H25FN4O2S2/c2*1-24(2,3)32-23(31)30-9-7-15(25(30,4)5)20-10-14-17(6-8-27-22(14)34-20)29-18-12-19-21(11-16(18)26)33-13-28-19/h6,8,10-13,15H,7,9H2,1-5H3,(H,27,29);6-8,10-13H,9H2,1-5H3,(H,27,29).

What are the key properties of tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 995.28 g/mol, XLogP of 14.49, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-5,5-dimethyl-2H-pyrrole-1-carboxylate;tert-butyl 3-[4-[(6-fluoro-1,3-benzothiazol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162219067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).